dps energy

Interactively select observables from a DROPPS EDR and export XVG.

Synopsis and options

usage: dps energy [-h] -f FILE [-o FILE] [--list] [--terms TERMS [TERMS ...]] [-b START_TIME]
                  [-e END_TIME] [-dt DELTA_TIME] [--x-axis {time,step}]

Interactively select observables from a DROPPS EDR and export XVG.

Input:
  -f FILE, --input FILE
                        Input DROPPS CSV-format energy file (.edr). (required)

Output:
  -o FILE, --output FILE
                        Output selected energy time series (.xvg). (default: None)

Parameters:
  -h, --help            Show this help message and exit.
  --list                List available terms and exit without writing XVG. (default: False)
  --terms TERMS [TERMS ...]
                        Terms to export by name, unique prefix, or 1-based number. If omitted,
                        select terms interactively. (default: None)
  -b START_TIME, --start-time START_TIME
                        First sample time to export, in ps. (default: None)
  -e END_TIME, --end-time END_TIME
                        Last sample time to export, in ps. (default: None)
  -dt DELTA_TIME, --delta-time DELTA_TIME
                        Approximate output interval, in ps. (default: None)
  --x-axis {time,step}  XVG x-axis quantity. (default: time)

Examples:
  dps energy -f run.edr --list
  dps energy -f run.edr -o thermo.xvg --terms temperature volume

Note

This page is generated from the DROPPS 1.0 argument parser. Run dps energy -h in the installed environment for the same reference at the command line.